2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride

C14H22ClN3O2 — CID 18552898

IUPAC2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride
SMILESCCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c1-3-7-17(8-4-2)14(18)12-16-9-5-6-13(11-16)10-15-19;/h5-6,9-11H,3-4,7-8,12H2,1-2H3;1H/b15-10+;
InChIKeySLCDTOGMLKAAKH-GYVLLFFHSA-N
MW299.80 g/mol
LogP-1.57
Rot. Bonds7

About 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride

2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride (PubChem CID 18552898) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride.

Molecular Properties

Compound Name2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride
PubChem CID18552898
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride
SMILESCCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c1-3-7-17(8-4-2)14(18)12-16-9-5-6-13(11-16)10-15-19;/h5-6,9-11H,3-4,7-8,12H2,1-2H3;1H/b15-10+;
InChIKeySLCDTOGMLKAAKH-GYVLLFFHSA-N
XLogP-1.57
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride?
The IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride (CID 18552898) is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride.
What is the SMILES notation for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride?
The canonical SMILES for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride is CCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-].
What is the InChIKey of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride?
The InChIKey is SLCDTOGMLKAAKH-GYVLLFFHSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-3-7-17(8-4-2)14(18)12-16-9-5-6-13(11-16)10-15-19;/h5-6,9-11H,3-4,7-8,12H2,1-2H3;1H/b15-10+;.
What are the key properties of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride?
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride has a molecular weight of 299.80 g/mol, XLogP of -1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dipropylacetamide chloride is sourced from PubChem (CID 18552898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).